2-[[4-[bis(3,5-ditert-butyl-2-hydroxyphenyl)methyl]phenyl]-(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4,6-ditert-butylphenol

C64H90O4 — CID 102598730

IUPAC2-[[4-[bis(3,5-ditert-butyl-2-hydroxyphenyl)methyl]phenyl]-(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4,6-ditert-butylphenol
SMILESCC(C)(C)c1cc(C(c2ccc(C(c3cc(C(C)(C)C)cc(C(C)(C)C)c3O)c3cc(C(C)(C)C)cc(C(C)(C)C)c3O)cc2)c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C64H90O4/c1-57(2,3)39-29-43(53(65)47(33-39)61(13,14)15)51(44-30-40(58(4,5)6)34-48(54(44)66)62(16,17)18)37-25-27-38(28-26-37)52(45-31-41(59(7,8)9)35-49(55(45)67)63(19,20)21)46-32-42(60(10,11)12)36-50(56(46)68)64(22,23)24/h25-36,51-52,65-68H,1-24H3
InChIKeyQWLBFSGFYGVKOK-UHFFFAOYSA-N
MW923.42 g/mol
LogP17.25
Rot. Bonds6

About 2-[[4-[bis(3,5-ditert-butyl-2-hydroxyphenyl)methyl]phenyl]-(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4,6-ditert-butylphenol

2-[[4-[bis(3,5-ditert-butyl-2-hydroxyphenyl)methyl]phenyl]-(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4,6-ditert-butylphenol (PubChem CID 102598730) has the molecular formula C64H90O4 and a molecular weight of 923.42 g/mol. Its IUPAC name is 2-[[4-[bis(3,5-ditert-butyl-2-hydroxyphenyl)methyl]phenyl]-(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4,6-ditert-butylphenol.

Molecular Properties

Compound Name2-[[4-[bis(3,5-ditert-butyl-2-hydroxyphenyl)methyl]phenyl]-(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4,6-ditert-butylphenol
PubChem CID102598730
Molecular FormulaC64H90O4
Molecular Weight923.42 g/mol
Exact Mass922.68
IUPAC Name2-[[4-[bis(3,5-ditert-butyl-2-hydroxyphenyl)methyl]phenyl]-(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4,6-ditert-butylphenol
SMILESCC(C)(C)c1cc(C(c2ccc(C(c3cc(C(C)(C)C)cc(C(C)(C)C)c3O)c3cc(C(C)(C)C)cc(C(C)(C)C)c3O)cc2)c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C64H90O4/c1-57(2,3)39-29-43(53(65)47(33-39)61(13,14)15)51(44-30-40(58(4,5)6)34-48(54(44)66)62(16,17)18)37-25-27-38(28-26-37)52(45-31-41(59(7,8)9)35-49(55(45)67)63(19,20)21)46-32-42(60(10,11)12)36-50(56(46)68)64(22,23)24/h25-36,51-52,65-68H,1-24H3
InChIKeyQWLBFSGFYGVKOK-UHFFFAOYSA-N
XLogP17.25
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500923.42
LogP ≤ 517.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

2-[(2-bromophenyl)-(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4,6-ditert-butylphenol
CID 177499122
2-tert-butyl-6-[(3-tert-butyl-5-ethyl-2-hydroxyphenyl)-(4-propan-2-ylphenyl)methyl]-4-ethylphenol
CID 101304331
2,4-ditert-butyl-6-[(3,4-dimethylphenyl)-hydroxymethyl]phenol
CID 23592585
bis(2,4-ditert-butyl-6-propan-2-ylphenol);hydrazine
CID 174939437
2-[[6-[bis(3,5-ditert-butyl-2-hydroxyphenyl)methyl]dibenzofuran-4-yl]-(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4,6-ditert-butylphenol
CID 12057284
2-[(1S)-1-amino-2-fluoroethyl]-4,6-ditert-butylphenol;hydrochloride
CID 171201880
2-(3,5-ditert-butyl-2-hydroxyphenyl)propanedinitrile
CID 13414640
2-[(1R)-1-amino-2,2-dimethylpropyl]-4,6-ditert-butylphenol;hydrochloride
CID 171247011
2-[(1S)-1-amino-2,2-difluoroethyl]-4,6-ditert-butylphenol;hydrochloride
CID 171247002
2-[(1S)-1-amino-2-hydroxyethyl]-4,6-ditert-butylphenol
CID 66515999
2-[(1R,2S)-1-amino-2-hydroxypropyl]-4,6-ditert-butylphenol
CID 171261580
2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-4,6-ditert-butylphenol
CID 171240292

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[bis(3,5-ditert-butyl-2-hydroxyphenyl)methyl]phenyl]-(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4,6-ditert-butylphenol?
The IUPAC name of 2-[[4-[bis(3,5-ditert-butyl-2-hydroxyphenyl)methyl]phenyl]-(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4,6-ditert-butylphenol (CID 102598730) is 2-[[4-[bis(3,5-ditert-butyl-2-hydroxyphenyl)methyl]phenyl]-(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4,6-ditert-butylphenol.
What is the SMILES notation for 2-[[4-[bis(3,5-ditert-butyl-2-hydroxyphenyl)methyl]phenyl]-(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4,6-ditert-butylphenol?
The canonical SMILES for 2-[[4-[bis(3,5-ditert-butyl-2-hydroxyphenyl)methyl]phenyl]-(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4,6-ditert-butylphenol is CC(C)(C)c1cc(C(c2ccc(C(c3cc(C(C)(C)C)cc(C(C)(C)C)c3O)c3cc(C(C)(C)C)cc(C(C)(C)C)c3O)cc2)c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2-[[4-[bis(3,5-ditert-butyl-2-hydroxyphenyl)methyl]phenyl]-(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4,6-ditert-butylphenol?
The InChIKey is QWLBFSGFYGVKOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H90O4/c1-57(2,3)39-29-43(53(65)47(33-39)61(13,14)15)51(44-30-40(58(4,5)6)34-48(54(44)66)62(16,17)18)37-25-27-38(28-26-37)52(45-31-41(59(7,8)9)35-49(55(45)67)63(19,20)21)46-32-42(60(10,11)12)36-50(56(46)68)64(22,23)24/h25-36,51-52,65-68H,1-24H3.
What are the key properties of 2-[[4-[bis(3,5-ditert-butyl-2-hydroxyphenyl)methyl]phenyl]-(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4,6-ditert-butylphenol?
2-[[4-[bis(3,5-ditert-butyl-2-hydroxyphenyl)methyl]phenyl]-(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4,6-ditert-butylphenol has a molecular weight of 923.42 g/mol, XLogP of 17.25, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[bis(3,5-ditert-butyl-2-hydroxyphenyl)methyl]phenyl]-(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4,6-ditert-butylphenol is sourced from PubChem (CID 102598730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).